GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1930.85013627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 -6.0122 -0.7311 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5554 -170.5354 -221.4003 6.7298 17.3080 22.4701

JOB |

Energies

Energy Value Units
SCF Done: -1930.85013628 Eh
Zero-point correction 0.537061 Eh
Thermal correction to Energy 0.592243 Eh
Thermal correction to Enthalpy 0.593187 Eh
Thermal correction to Gibbs Free Energy 0.448149 Eh
Sum of electronic and zero-point Energies -1930.313075 Eh
Sum of electronic and thermal Energies -1930.257893 Eh
Sum of electronic and thermal Enthalpies -1930.256949 Eh
Sum of electronic and thermal Free Energies -1930.401988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 -6.0122 -0.7311 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5554 -170.5354 -221.4003 6.7298 17.3080 22.4701

JOB |

Energies

Energy Value Units
SCF Done: -1930.85013627 Eh

Energy Value Units
HF -1930.8501363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 -6.0122 -0.7311 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5554 -170.5354 -221.4003 6.7298 17.3080 22.4701

JOB |

Energies

Energy Value Units
SCF Done: -1930.85013627 Eh

Energy Value Units
HF -1930.8501363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 -6.0122 -0.7311 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5554 -170.5354 -221.4003 6.7298 17.3080 22.4701

JOB |

Energies

Energy Value Units
SCF Done: -1930.92838149 Eh

Energy Value Units
HF -1930.9283815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6189 -6.1398 -0.3092 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9479 -167.6536 -217.3075 6.8218 16.8824 21.5671

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